Entering Link 1 = C:\G09W\l1.exe PID= 4916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=H:\Labs\3rdyearlab\DielsAlder\butadiene_TS_freq.chk ---------------------------- # freq am1 geom=connectivity ---------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- butadiene_TS_freq ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.25395 -0.70085 -0.28653 C -0.38096 -1.4147 0.51213 C -0.38627 1.41362 0.51212 C -1.25654 0.69655 -0.28661 H -1.84185 -1.22596 -1.05637 H -1.8464 1.21938 -1.0565 C 1.45729 -0.68909 -0.25202 H 2.00299 -1.23802 0.5299 C 1.45474 0.69388 -0.2521 H 1.99863 1.24499 0.52955 H -0.27661 2.49778 0.37036 H -0.26805 -2.49856 0.37059 H 1.29926 1.24312 -1.19197 H 1.30349 -1.23907 -1.19171 H -0.08664 -1.04702 1.50709 H -0.09071 1.0469 1.50709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253950 -0.700849 -0.286526 2 6 0 -0.380962 -1.414698 0.512128 3 6 0 -0.386266 1.413618 0.512123 4 6 0 -1.256540 0.696550 -0.286609 5 1 0 -1.841846 -1.225964 -1.056367 6 1 0 -1.846396 1.219378 -1.056501 7 6 0 1.457294 -0.689092 -0.252022 8 1 0 2.002988 -1.238018 0.529896 9 6 0 1.454740 0.693881 -0.252099 10 1 0 1.998633 1.244993 0.529553 11 1 0 -0.276606 2.497780 0.370363 12 1 0 -0.268054 -2.498558 0.370591 13 1 0 1.299264 1.243118 -1.191967 14 1 0 1.303487 -1.239069 -1.191707 15 1 0 -0.086645 -1.047019 1.507089 16 1 0 -0.090714 1.046901 1.507086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381860 0.000000 3 C 2.421092 2.828322 0.000000 4 C 1.397401 2.421154 1.381860 0.000000 5 H 1.101827 2.151739 3.397980 2.152016 0.000000 6 H 2.152005 3.398007 2.151810 1.101823 2.445347 7 C 2.711489 2.118871 2.898970 3.047309 3.437954 8 H 3.400404 2.390554 3.569318 3.877339 4.159222 9 C 3.046877 2.898267 2.119283 2.711501 3.898735 10 H 3.877059 3.568856 2.390917 3.400450 4.834258 11 H 3.408509 3.916437 1.098876 2.153210 4.283901 12 H 2.153033 1.098878 3.916520 3.408479 2.476394 13 H 3.334327 3.576463 2.402917 2.765962 3.997666 14 H 2.765776 2.402346 3.577018 3.334601 3.148271 15 H 2.167831 1.100799 2.671043 2.761529 3.111923 16 H 2.761303 2.670891 1.100811 2.167773 3.847554 6 7 8 9 10 6 H 0.000000 7 C 3.899206 0.000000 8 H 4.834585 1.100227 0.000000 9 C 3.438125 1.382976 2.155071 0.000000 10 H 4.159383 2.155132 2.483015 1.100238 0.000000 11 H 2.476791 3.681023 4.379291 2.576639 2.602216 12 H 4.283784 2.576556 2.602301 3.680683 4.379191 13 H 3.148665 2.154508 3.100980 1.099630 1.858158 14 H 3.998000 1.099609 1.858285 2.154539 3.101053 15 H 3.847762 2.367769 2.314725 2.915706 3.249197 16 H 3.111936 2.916241 3.249515 2.368075 2.315206 11 12 13 14 15 11 H 0.000000 12 H 4.996345 0.000000 13 H 2.549200 4.347208 0.000000 14 H 4.347505 2.548888 2.482191 0.000000 15 H 3.727443 1.852431 3.801365 3.041850 0.000000 16 H 1.852497 3.727378 3.042273 3.801702 2.093924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253950 0.700849 -0.286526 2 6 0 0.380962 1.414698 0.512128 3 6 0 0.386267 -1.413618 0.512123 4 6 0 1.256540 -0.696550 -0.286609 5 1 0 1.841846 1.225964 -1.056367 6 1 0 1.846396 -1.219378 -1.056501 7 6 0 -1.457294 0.689092 -0.252022 8 1 0 -2.002988 1.238018 0.529896 9 6 0 -1.454740 -0.693881 -0.252099 10 1 0 -1.998633 -1.244993 0.529553 11 1 0 0.276606 -2.497780 0.370363 12 1 0 0.268054 2.498558 0.370591 13 1 0 -1.299264 -1.243118 -1.191967 14 1 0 -1.303487 1.239069 -1.191707 15 1 0 0.086645 1.047019 1.507089 16 1 0 0.090714 -1.046901 1.507086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771354 3.8580141 2.4540105 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1998651030 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654828501 A.U. after 14 cycles Convg = 0.5568D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.32D-07 Max=1.78D-06 LinEq1: Iter= 8 NonCon= 15 RMS=4.56D-08 Max=3.63D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.25D-09 Max=4.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36478 -1.17082 -1.10548 -0.89142 -0.80928 Alpha occ. eigenvalues -- -0.68406 -0.61838 -0.58402 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49728 -0.46893 -0.45568 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32395 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10689 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16361 0.16856 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20521 0.20547 0.20734 Alpha virt. eigenvalues -- 0.21909 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165136 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169130 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165085 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878530 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878523 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212085 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895378 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212175 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895391 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897593 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892032 0.000000 0.000000 0.000000 14 H 0.000000 0.892000 0.000000 0.000000 15 H 0.000000 0.000000 0.890091 0.000000 16 H 0.000000 0.000000 0.000000 0.890083 Mulliken atomic charges: 1 1 C -0.165136 2 C -0.169142 3 C -0.169130 4 C -0.165085 5 H 0.121470 6 H 0.121477 7 C -0.212085 8 H 0.104622 9 C -0.212175 10 H 0.104609 11 H 0.102407 12 H 0.102374 13 H 0.107968 14 H 0.108000 15 H 0.109909 16 H 0.109917 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043666 2 C 0.043141 3 C 0.043194 4 C -0.043608 7 C 0.000537 9 C 0.000403 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168897 2 C -0.032878 3 C -0.032955 4 C -0.168831 5 H 0.101557 6 H 0.101564 7 C -0.128970 8 H 0.064585 9 C -0.128896 10 H 0.064545 11 H 0.067346 12 H 0.067314 13 H 0.052345 14 H 0.052413 15 H 0.044847 16 H 0.044871 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067340 2 C 0.079284 3 C 0.079262 4 C -0.067266 5 H 0.000000 6 H 0.000000 7 C -0.011972 8 H 0.000000 9 C -0.012006 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0009 Z= 0.1269 Tot= 0.5606 N-N= 1.421998651030D+02 E-N=-2.403673191972D+02 KE=-2.140094930533D+01 Exact polarizability: 66.793 -0.017 74.357 -8.382 -0.017 41.014 Approx polarizability: 55.374 -0.018 63.266 -7.290 -0.015 28.353 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.9918 -4.9659 -1.5077 -0.0388 -0.0032 0.0316 Low frequencies --- 3.7818 147.1547 246.4412 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.9918 147.1547 246.4411 Red. masses -- 6.2215 1.9527 4.8581 Frc consts -- 3.3571 0.0249 0.1738 IR Inten -- 5.5814 0.2691 0.3420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 0.08 0.05 2 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 3 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 5 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 6 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 -0.22 0.03 -0.09 7 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.03 8 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 9 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.02 -0.23 0.03 10 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 11 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 12 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 13 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.19 -0.27 0.02 14 1 0.22 0.06 0.09 -0.22 0.23 0.29 0.19 -0.27 -0.02 15 1 -0.27 -0.08 -0.16 0.10 0.12 -0.02 0.07 0.14 0.02 16 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 -0.07 0.14 -0.02 4 5 6 A A A Frequencies -- 272.3773 389.8220 422.1478 Red. masses -- 2.8229 2.8263 2.0663 Frc consts -- 0.1234 0.2530 0.2170 IR Inten -- 0.4620 0.0439 2.4998 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 3 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 6 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 7 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.13 0.02 -0.02 8 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 9 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 10 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 11 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 12 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 13 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 14 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 15 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 -0.28 0.02 -0.12 16 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 7 8 9 A A A Frequencies -- 505.8295 629.7350 685.5020 Red. masses -- 3.5508 2.0825 1.0991 Frc consts -- 0.5353 0.4866 0.3043 IR Inten -- 0.8408 0.5554 1.2965 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 2 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 0.01 3 6 0.13 0.00 0.08 0.01 0.07 -0.07 0.00 0.00 0.01 4 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 5 1 0.25 0.07 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 1 -0.25 0.06 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 7 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 8 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 9 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 0.38 0.11 0.29 11 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 12 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 13 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 14 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 15 1 -0.02 0.18 0.02 -0.09 0.48 0.19 0.01 -0.03 0.01 16 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 10 11 12 A A A Frequencies -- 729.6415 816.9485 876.3894 Red. masses -- 1.1437 1.2526 1.0229 Frc consts -- 0.3587 0.4925 0.4629 IR Inten -- 20.3185 0.3650 0.3616 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 2 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 5 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 0.03 0.00 0.03 6 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 7 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 8 1 0.00 0.02 -0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 9 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 10 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 11 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 12 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 0.01 0.00 0.02 13 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 14 1 0.01 -0.01 -0.02 0.04 0.02 0.04 -0.09 -0.42 -0.26 15 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 16 1 0.25 -0.14 0.15 0.36 -0.12 0.18 0.04 0.01 0.01 13 14 15 A A A Frequencies -- 916.3006 923.2081 938.3070 Red. masses -- 1.2137 1.1540 1.0718 Frc consts -- 0.6004 0.5795 0.5560 IR Inten -- 1.9653 29.4709 0.9412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 2 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 4 6 -0.01 -0.03 0.02 0.05 0.01 0.05 0.01 0.00 -0.01 5 1 -0.07 -0.02 -0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 6 1 -0.07 0.02 -0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 7 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 -0.05 8 1 0.29 0.05 0.13 -0.08 0.01 -0.04 0.42 0.03 0.22 9 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 10 1 0.29 -0.05 0.13 -0.08 -0.01 -0.04 -0.42 0.03 -0.22 11 1 -0.33 0.05 -0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 12 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 0.01 0.01 0.03 13 1 0.27 0.00 0.09 -0.08 0.04 -0.03 0.49 -0.04 0.14 14 1 0.27 0.00 0.09 -0.08 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.33 -0.20 -0.19 -0.25 -0.01 -0.10 0.06 0.00 0.02 16 1 -0.34 0.20 -0.19 -0.25 0.01 -0.10 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3263 992.5753 1046.4969 Red. masses -- 1.4587 1.2840 1.0830 Frc consts -- 0.8327 0.7453 0.6988 IR Inten -- 4.6328 2.4547 1.3825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 0.01 0.00 0.00 2 6 0.02 0.01 0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 3 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 4 6 0.11 -0.02 0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 5 1 0.48 0.05 0.42 -0.02 -0.13 -0.12 0.05 -0.02 0.01 6 1 -0.48 0.04 -0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 8 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 10 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 11 1 0.16 -0.02 0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 12 1 -0.15 -0.02 -0.06 -0.27 0.11 0.42 0.27 0.06 0.16 13 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.10 14 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 15 1 0.17 0.02 0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 16 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5253 1100.6279 1101.1735 Red. masses -- 1.5752 1.2077 1.3584 Frc consts -- 1.0997 0.8620 0.9705 IR Inten -- 0.1014 34.9644 0.2545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 0.01 -0.03 -0.02 -0.04 0.01 2 6 -0.04 0.09 -0.05 0.06 0.01 0.04 0.06 0.06 0.03 3 6 0.04 0.09 0.05 0.06 -0.02 0.05 -0.05 0.06 -0.02 4 6 0.02 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 5 1 -0.01 -0.21 -0.02 0.01 0.06 0.01 0.00 -0.13 -0.04 6 1 0.01 -0.21 0.02 0.01 -0.04 0.00 0.00 -0.14 0.04 7 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.02 0.03 8 1 0.12 0.04 0.06 -0.29 -0.08 -0.14 -0.30 -0.11 -0.14 9 6 0.04 -0.01 0.01 0.05 -0.01 0.02 -0.07 0.01 -0.02 10 1 -0.12 0.04 -0.06 -0.33 0.10 -0.16 0.25 -0.09 0.12 11 1 0.21 0.11 -0.36 -0.29 0.04 -0.12 0.36 0.01 -0.02 12 1 -0.21 0.11 0.36 -0.24 -0.04 -0.12 -0.40 0.00 0.00 13 1 -0.20 0.01 -0.04 -0.37 0.11 -0.12 0.27 -0.03 0.07 14 1 0.19 0.01 0.04 -0.33 -0.10 -0.10 -0.33 -0.05 -0.08 15 1 0.37 -0.22 -0.02 -0.32 -0.04 -0.09 -0.27 -0.19 -0.15 16 1 -0.37 -0.22 0.02 -0.35 0.06 -0.12 0.21 -0.18 0.14 22 23 24 A A A Frequencies -- 1170.6401 1208.3147 1267.9704 Red. masses -- 1.4779 1.1963 1.1693 Frc consts -- 1.1933 1.0291 1.1077 IR Inten -- 0.0789 0.2402 0.4102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 3 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 4 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 5 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.27 0.56 0.22 6 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 7 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.12 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 9 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 11 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 12 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 13 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 14 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 15 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 16 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6695 1370.9445 1393.0904 Red. masses -- 1.1959 1.2502 1.1027 Frc consts -- 1.2911 1.3844 1.2608 IR Inten -- 0.0214 0.4097 0.7394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 2 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 3 6 0.02 0.02 -0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 4 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 5 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 6 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 7 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 8 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 9 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 10 1 -0.08 0.39 0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 11 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 -0.21 -0.03 0.40 12 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 0.21 -0.02 -0.40 13 1 0.07 0.39 -0.17 0.11 0.26 -0.12 -0.07 -0.16 0.10 14 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.10 15 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 16 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.5759 1484.1752 1540.5738 Red. masses -- 1.1156 1.8377 3.7938 Frc consts -- 1.2802 2.3850 5.3051 IR Inten -- 0.2844 0.9735 3.6818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 2 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.03 0.01 3 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.03 0.01 4 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 5 1 -0.02 0.06 0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 6 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 7 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 8 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 9 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 10 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 11 1 0.10 0.01 -0.18 -0.20 0.03 0.43 -0.21 0.00 0.09 12 1 -0.10 0.01 0.18 -0.20 -0.03 0.43 -0.21 0.00 0.09 13 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 14 1 0.16 -0.37 -0.21 -0.08 0.04 0.04 0.28 -0.12 -0.18 15 1 -0.08 0.18 0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 16 1 0.08 0.18 -0.04 -0.02 -0.42 0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.7521 1720.4985 3144.6440 Red. masses -- 6.6519 8.8683 1.0978 Frc consts -- 11.1903 15.4668 6.3960 IR Inten -- 3.8921 0.0632 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 3 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 4 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 6 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 7 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 8 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 0.24 -0.26 -0.34 9 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 10 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 11 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 12 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 13 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 14 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.37 15 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 16 1 -0.07 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 34 35 36 A A A Frequencies -- 3148.9997 3150.5430 3174.1758 Red. masses -- 1.0938 1.0916 1.1084 Frc consts -- 6.3902 6.3837 6.5798 IR Inten -- 3.0364 0.7744 7.7534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 3 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.14 -0.12 0.17 -0.19 -0.17 0.24 -0.04 -0.03 0.05 6 1 -0.14 0.13 0.18 0.18 -0.16 -0.24 -0.03 0.03 0.04 7 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 8 1 -0.03 0.03 0.04 0.08 -0.09 -0.11 0.29 -0.30 -0.40 9 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 10 1 -0.02 -0.02 0.03 -0.08 -0.09 0.12 0.28 0.30 -0.40 11 1 -0.04 -0.31 -0.02 0.04 0.27 0.02 -0.01 -0.05 -0.01 12 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 13 1 0.00 0.01 0.02 -0.02 0.08 0.13 0.05 -0.21 -0.32 14 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 15 1 0.16 0.18 -0.52 0.14 0.16 -0.46 0.00 0.00 -0.01 16 1 0.16 -0.18 -0.53 -0.14 0.15 0.45 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.6450 3183.5366 3187.2628 Red. masses -- 1.0849 1.0856 1.0509 Frc consts -- 6.4420 6.4827 6.2897 IR Inten -- 12.3344 42.2426 18.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 4 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.43 0.35 0.31 -0.45 0.04 0.04 -0.06 6 1 0.33 -0.29 -0.43 0.35 -0.31 -0.45 0.04 -0.04 -0.06 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 8 1 -0.01 0.01 0.01 0.05 -0.05 -0.07 -0.19 0.18 0.28 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 10 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 11 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 12 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 13 1 0.00 -0.01 -0.02 -0.01 0.02 0.05 0.09 -0.28 -0.50 14 1 0.00 -0.02 0.03 -0.01 -0.02 0.05 0.09 0.28 -0.49 15 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 16 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.06 40 41 42 A A A Frequencies -- 3195.8993 3197.8689 3198.5507 Red. masses -- 1.0518 1.0551 1.0505 Frc consts -- 6.3296 6.3571 6.3321 IR Inten -- 2.2190 4.3173 40.6924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 3 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 6 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 7 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 0.01 8 1 0.14 -0.14 -0.21 0.04 -0.03 -0.05 -0.19 0.18 0.27 9 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 10 1 -0.14 -0.14 0.21 0.05 0.04 -0.06 0.18 0.18 -0.27 11 1 0.05 0.46 0.07 0.06 0.61 0.09 0.04 0.36 0.05 12 1 -0.05 0.46 -0.07 0.07 -0.60 0.09 -0.04 0.38 -0.05 13 1 0.05 -0.16 -0.29 -0.01 0.03 0.06 -0.06 0.19 0.34 14 1 -0.05 -0.17 0.29 -0.01 -0.02 0.04 0.06 0.20 -0.35 15 1 -0.07 -0.10 0.25 0.08 0.12 -0.28 -0.06 -0.09 0.22 16 1 0.07 -0.11 -0.25 0.08 -0.13 -0.29 0.06 -0.08 -0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.31103 467.79021 735.42522 X 0.99964 -0.00066 -0.02691 Y 0.00065 1.00000 -0.00005 Z 0.02691 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21007 0.18516 0.11777 Rotational constants (GHZ): 4.37714 3.85801 2.45401 1 imaginary frequencies ignored. Zero-point vibrational energy 371828.4 (Joules/Mol) 88.86913 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.72 354.57 391.89 560.87 607.38 (Kelvin) 727.77 906.05 986.28 1049.79 1175.41 1260.93 1318.35 1328.29 1350.01 1416.22 1428.09 1505.67 1566.14 1583.56 1584.34 1684.29 1738.49 1824.32 1947.63 1972.48 2004.34 2007.92 2135.39 2216.54 2431.17 2475.41 4524.44 4530.70 4532.92 4566.93 4567.60 4580.39 4585.75 4598.18 4601.01 4602.00 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253277 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.923 10.990 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.769 1.756 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.207756D-51 -51.682447 -119.003232 Total V=0 0.287740D+14 13.459000 30.990492 Vib (Bot) 0.527232D-64 -64.277998 -148.005560 Vib (Bot) 1 0.137905D+01 0.139581 0.321397 Vib (Bot) 2 0.793288D+00 -0.100569 -0.231569 Vib (Bot) 3 0.708673D+00 -0.149554 -0.344360 Vib (Bot) 4 0.460605D+00 -0.336671 -0.775214 Vib (Bot) 5 0.415259D+00 -0.381681 -0.878852 Vib (Bot) 6 0.323233D+00 -0.490484 -1.129382 Vib (V=0) 0.730211D+01 0.863448 1.988164 Vib (V=0) 1 0.196690D+01 0.293782 0.676457 Vib (V=0) 2 0.143771D+01 0.157672 0.363054 Vib (V=0) 3 0.136731D+01 0.135865 0.312842 Vib (V=0) 4 0.117982D+01 0.071816 0.165363 Vib (V=0) 5 0.114995D+01 0.060680 0.139722 Vib (V=0) 6 0.109538D+01 0.039566 0.091103 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134820D+06 5.129754 11.811694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067160 -0.000000839 -0.000009217 2 6 0.000107133 -0.000018474 0.000039045 3 6 0.000159967 -0.000018277 0.000006103 4 6 -0.000053095 0.000012684 0.000009415 5 1 0.000013895 -0.000009424 -0.000017533 6 1 0.000021455 0.000015273 -0.000019418 7 6 -0.000055698 -0.000011086 0.000029551 8 1 0.000007905 0.000000989 -0.000013027 9 6 0.000012387 0.000046782 -0.000006045 10 1 -0.000015127 -0.000015646 -0.000001186 11 1 -0.000016606 -0.000004366 -0.000014233 12 1 0.000012319 -0.000004656 -0.000018431 13 1 -0.000038912 0.000029097 0.000010565 14 1 -0.000006321 -0.000033976 -0.000006576 15 1 -0.000044166 -0.000010247 0.000010667 16 1 -0.000037977 0.000022166 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159967 RMS 0.000036696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.35559 0.00160 0.00704 0.00976 0.01281 Eigenvalues --- 0.01394 0.02325 0.02440 0.02672 0.03143 Eigenvalues --- 0.03319 0.03544 0.03706 0.04013 0.05434 Eigenvalues --- 0.06451 0.06516 0.07123 0.08943 0.10262 Eigenvalues --- 0.11183 0.12472 0.13679 0.15350 0.15542 Eigenvalues --- 0.16688 0.19388 0.25933 0.29736 0.34690 Eigenvalues --- 0.44189 0.57250 0.59246 0.72311 0.76318 Eigenvalues --- 0.84038 0.85908 0.88519 1.11379 1.18776 Eigenvalues --- 1.39596 1.41820 Eigenvalue 1 is -3.56D-01 should be greater than 0.000000 Eigenvector: X3 X2 X9 X7 Y7 1 0.43587 0.43572 -0.43231 -0.43200 -0.17298 Y9 Z7 Z9 Z2 Z3 1 0.17147 0.16950 0.16938 -0.12864 -0.12851 Angle between quadratic step and forces= 65.00 degrees. Linear search not attempted -- first point. TrRot= 0.000015 -0.000012 0.000048 -0.000001 0.000029 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.36962 -0.00007 0.00000 0.00008 0.00007 -2.36955 Y1 -1.32441 0.00000 0.00000 -0.00010 -0.00011 -1.32452 Z1 -0.54146 -0.00001 0.00000 0.00023 0.00035 -0.54111 X2 -0.71991 0.00011 0.00000 -0.00002 0.00001 -0.71990 Y2 -2.67339 -0.00002 0.00000 -0.00029 -0.00030 -2.67369 Z2 0.96778 0.00004 0.00000 0.00054 0.00061 0.96839 X3 -0.72994 0.00016 0.00000 0.00068 0.00073 -0.72921 Y3 2.67135 -0.00002 0.00000 -0.00011 -0.00012 2.67123 Z3 0.96777 0.00001 0.00000 0.00019 0.00026 0.96803 X4 -2.37452 -0.00005 0.00000 0.00037 0.00037 -2.37415 Y4 1.31629 0.00001 0.00000 -0.00015 -0.00016 1.31613 Z4 -0.54161 0.00001 0.00000 0.00021 0.00033 -0.54128 X5 -3.48059 0.00001 0.00000 0.00139 0.00134 -3.47925 Y5 -2.31674 -0.00001 0.00000 -0.00003 -0.00004 -2.31677 Z5 -1.99624 -0.00002 0.00000 -0.00085 -0.00070 -1.99695 X6 -3.48918 0.00002 0.00000 0.00193 0.00189 -3.48729 Y6 2.30429 0.00002 0.00000 0.00003 0.00002 2.30432 Z6 -1.99650 -0.00002 0.00000 -0.00091 -0.00076 -1.99726 X7 2.75389 -0.00006 0.00000 -0.00056 -0.00056 2.75333 Y7 -1.30220 -0.00001 0.00000 0.00014 0.00012 -1.30207 Z7 -0.47625 0.00003 0.00000 -0.00024 -0.00027 -0.47652 X8 3.78510 0.00001 0.00000 0.00017 0.00021 3.78531 Y8 -2.33952 0.00000 0.00000 0.00024 0.00022 -2.33930 Z8 1.00136 -0.00001 0.00000 -0.00069 -0.00075 1.00061 X9 2.74906 0.00001 0.00000 -0.00029 -0.00028 2.74877 Y9 1.31125 0.00005 0.00000 0.00031 0.00029 1.31153 Z9 -0.47640 -0.00001 0.00000 -0.00027 -0.00030 -0.47670 X10 3.77687 -0.00002 0.00000 0.00022 0.00027 3.77714 Y10 2.35270 -0.00002 0.00000 -0.00013 -0.00015 2.35254 Z10 1.00071 0.00000 0.00000 -0.00036 -0.00042 1.00029 X11 -0.52271 -0.00002 0.00000 0.00017 0.00022 -0.52249 Y11 4.72012 0.00000 0.00000 -0.00009 -0.00011 4.72002 Z11 0.69989 -0.00001 0.00000 -0.00043 -0.00037 0.69951 X12 -0.50655 0.00001 0.00000 0.00047 0.00050 -0.50605 Y12 -4.72159 0.00000 0.00000 -0.00017 -0.00018 -4.72177 Z12 0.70032 -0.00002 0.00000 -0.00024 -0.00017 0.70014 X13 2.45525 -0.00004 0.00000 -0.00160 -0.00165 2.45360 Y13 2.34915 0.00003 0.00000 0.00090 0.00088 2.35004 Z13 -2.25249 0.00001 0.00000 0.00028 0.00026 -2.25223 X14 2.46323 -0.00001 0.00000 -0.00140 -0.00146 2.46178 Y14 -2.34150 -0.00003 0.00000 -0.00032 -0.00034 -2.34184 Z14 -2.25200 -0.00001 0.00000 0.00011 0.00008 -2.25192 X15 -0.16373 -0.00004 0.00000 -0.00132 -0.00123 -0.16496 Y15 -1.97858 -0.00001 0.00000 -0.00072 -0.00074 -1.97932 Z15 2.84799 0.00001 0.00000 0.00101 0.00106 2.84904 X16 -0.17142 -0.00004 0.00000 -0.00054 -0.00043 -0.17186 Y16 1.97836 0.00002 0.00000 0.00070 0.00069 1.97905 Z16 2.84798 0.00000 0.00000 0.00075 0.00080 2.84878 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001889 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-3.023413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RAM1|ZDO|C6H10|AM4010|03-Dec-2012|0||# freq am1 geom=connectivity||butadiene_TS_freq||0,1|C,-1.25395026,-0.70084923,- 0.286526|C,-0.38096182,-1.41469839,0.51212759|C,-0.38626649,1.41361846 ,0.51212283|C,-1.25654013,0.6965496,-0.28660887|H,-1.84184632,-1.22596 433,-1.0563671|H,-1.84639584,1.21937827,-1.0565006|C,1.45729387,-0.689 09218,-0.25202236|H,2.00298848,-1.23801832,0.52989614|C,1.45473953,0.6 9388134,-0.25209927|H,1.99863275,1.24499315,0.52955315|H,-0.27660608,2 .49778011,0.37036321|H,-0.26805416,-2.49855786,0.37059137|H,1.29926444 ,1.2431182,-1.19196735|H,1.30348687,-1.23906894,-1.19170744|H,-0.08664 475,-1.04701905,1.50708923|H,-0.09071354,1.04690115,1.50708584||Versio 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 16:03:13 2012.